3-prop-2-enylthiophene-2-carbothialdehyde

C8H8S2 — CID 88603727

IUPAC3-prop-2-enylthiophene-2-carbothialdehyde
SMILESC=CCc1ccsc1C=S
InChIInChI=1S/C8H8S2/c1-2-3-7-4-5-10-8(7)6-9/h2,4-6H,1,3H2
InChIKeyXVCHCECGCXXWSI-UHFFFAOYSA-N
MW168.29 g/mol
LogP2.82
Rot. Bonds3

About 3-prop-2-enylthiophene-2-carbothialdehyde

3-prop-2-enylthiophene-2-carbothialdehyde (PubChem CID 88603727) has the molecular formula C8H8S2 and a molecular weight of 168.29 g/mol. Its IUPAC name is 3-prop-2-enylthiophene-2-carbothialdehyde.

Molecular Properties

Compound Name3-prop-2-enylthiophene-2-carbothialdehyde
PubChem CID88603727
Molecular FormulaC8H8S2
Molecular Weight168.29 g/mol
Exact Mass168.01
IUPAC Name3-prop-2-enylthiophene-2-carbothialdehyde
SMILESC=CCc1ccsc1C=S
InChIInChI=1S/C8H8S2/c1-2-3-7-4-5-10-8(7)6-9/h2,4-6H,1,3H2
InChIKeyXVCHCECGCXXWSI-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylthiophene-2-carbothialdehyde?
The IUPAC name of 3-prop-2-enylthiophene-2-carbothialdehyde (CID 88603727) is 3-prop-2-enylthiophene-2-carbothialdehyde.
What is the SMILES notation for 3-prop-2-enylthiophene-2-carbothialdehyde?
The canonical SMILES for 3-prop-2-enylthiophene-2-carbothialdehyde is C=CCc1ccsc1C=S.
What is the InChIKey of 3-prop-2-enylthiophene-2-carbothialdehyde?
The InChIKey is XVCHCECGCXXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2/c1-2-3-7-4-5-10-8(7)6-9/h2,4-6H,1,3H2.
What are the key properties of 3-prop-2-enylthiophene-2-carbothialdehyde?
3-prop-2-enylthiophene-2-carbothialdehyde has a molecular weight of 168.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylthiophene-2-carbothialdehyde is sourced from PubChem (CID 88603727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).